PUBCHEM-ZINC06067574

MMsINC code: MMs03520523

• Type: Neutral
• Formula: C₂₅H₄₀O₄
• SMILES: O(CCCC(O)(C)C)C1CCC2\C(\CCCC12C)=C\C=C\1/CC(O)CC(O)C/1=C
• InChI: InChI=1/C25H40O4/c1-17-19(15-20(26)16-22(17)27)9-8-18-7-5-13-25(4)21(18)10-11-23(25)29-14-6-12-24(2,3)28/h8-9,20-23,26-28H,1,5-7,10-16H2,2-4H3/b18-8-,19-9+/t20-,21+,22+,23+,25+/m1/s1

Potential Energy
Epot(MMFF94)=149.804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.591 g/mol
• logS: -4.22775
• SlogP: 4.4475
• Reactive groups: 0

Topological Properties

• Globularity: 0.0940427
• Sterimol/B1: 3.71525
• Sterimol/B2: 5.24276
• Sterimol/B3: 5.621
• Sterimol/B4: 6.45454
• Sterimol/L: 18.8257

Surface and Volume Properties

• Accessible surface: 726.637
• Positive charged surface: 537.119
• Negative charged surface: 189.518
• Volume: 425.375
• Hydrophobic surface: 515.927
• Hydrophilic surface: 210.71

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1